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Transition States for Shock Induced Chemical Reactions in Binary Energetic Materials

Journal of Materials Science and Chemical Engineering 2020年第7期8卷 27-35页

作者： Vindhya Narayanan sathya hanagud Georgia Institute of Technology Atlanta GA USA

In this paper, numerical simulation of shock induced chemical reactions of a thermite mixture of binary energetic material, aluminum and iron oxide, are discussed. To initiate the chemical reactions, the impact or the shockwave should supply the energy to take the reactants, aluminum and iron oxide, to the transition state. Thus, for any numerical simulation of the shock or impact induced chemical reaction in a continuum or mesoscale, it is necessary to identify the transition state. The transition state for the thermite mixture, of aluminum and iron oxide, is identified in this paper and a result from a numerical simulation of the shock induced chemical reaction, in a continuum scale is presented.

关键词： Numerical Simulation Chemical Reaction

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Convergence Issues Associated with Cutoff Energies and Ab Initio Studies of Adsorption of CO on W and Pt

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Journal of Materials Science and Chemical Engineering 2024年第3期12卷 1-8页

作者： sathya hanagud Roussislava Zaharieva School of Aerospace Engineering Georgia Institute of Technology Atlanta Georgia Bulgarian Academy of Sciences Space Research Institute “Acad. Georgy Bonchev” Str. Bl1 Sofia Sofia Bulgaria

The experimental research programs of 1950s, to understand the adsorption of CO on W surfaces, changed to ab initio studies in 2000s. The goals were to seek improved practical applications. Most of the studies were based on density functional theory. Many studies also used programs, such as VASP (Vienna Abinitio simulation package) and CPMD. The computational procedures used plane wave approximations. This needed studies with selection of K points and cutoff energy selection to assure convergence in energy calculations. Observations and analysis of papers published from 2006 to 2022 indicate that the cutoff energies were selected arbitrarily without any needed convergence studies. By selecting a published 2006 paper, this paper has clearly showed that an arbitrary selection of cutoff energy, such as 460 eV, is not in the range of, cutoff energies that assure convergence of energy calculations, with ab initio methods and have indicated correction procedures. .

关键词： CO Adsorption Tungsten and Pt surfaces Cutoff Energy Selection Convergence of Ab Initio Energy

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Shock Induced Chemical Reactions of Intermetallic Mixture of Nickel and Aluminum and Associated Transition States

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Journal of Materials Science and Chemical Engineering 2021年第4期9卷 60-67页

作者： Vindhya Narayanan sathya hanagud Georgia Institute of Technology Atlanta GA USA

In this paper, numerical simulation of shock-induced chemical reactions of intermetallic mixtures is discussed. Specifically, the paper focuses on intermetallic mixture of nickel and aluminum. To initiate the chemical reactions, the thermal input or the shockwave should supply the energy to take the reactants, mixture of nickel and aluminum, to the transition state. Thus, for any numerical simulation or analysis of the shock or thermally induced chemical reaction in a continuum scale or a meso scale, it is necessary to identify the transition state. The transition state for the intermetallic mixture of nickel and the aluminum is identified in this paper and a result of the numerical simulation of the shock-induced chemical reaction, in a continuum scale is presented. The numerical solutions clearly show the chemical reactions, release of heat energy, increase of the temperature and the formation of products, following the transition state and the resulting shock-induced chemical reaction of a binary intermetallic energetic mixture of nickel and aluminum. The studies also show that the collapse of porosity is a mechanism that takes the reactants to the transition state, in shock-induced chemical reactions of binary intermetallic mixtures.

关键词： Transition State Shock Induced Chemical Reaction Void Collapse NIckel-Aluminum Energetic Mixture

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